Geometry & MOs

Info

ID:

163226

PubChem CID:

57654953

Reduced:

BrN2O2C17H17 (4)

Stoich.:

AB2C2D17E17 (4)

Weight, g/mol:

1473.613266

ΔHf, kcal/mol:

168.23

Dipole, Da:

39.94

IP(EA), eV:

 -5.47(-3.03)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

(2E)-1-benzyl-3-[[4-[[(2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1-methyl-8-nitrobenzo[e]indol-3-yl]methyl]phenyl]methyl]-2-[(E)-3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1-methyl-8-nitrobenzo[e]indole

Drug info:

PubChemData

Smile

C[N+]1=C(C2(C3=CC(=C(C=C13)[N+](=O)[O-])Br)CCCCC2)/C=C/C=C\4/N(C5=CC(=C(C=C5C46CCCCC6)Br)[N+](=O)[O-])CC7=CC=C(C=C7)CN8/C(=C/C=C/C9=[N+](C1=CC(=C(C=C1C91CCCCC1)Br)[N+](=O)[O-])C)/C1(C2=CC(=C(C=C82)[N+](=O)[O-])Br)CCCCC1

DOS

IR

Vibrations